Gaussian 09 GINC-KIMIK2021 CBGUSER 000254431 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 208.12599999999992 0 1 AuxInfo=1/0/N:15,16,7,8,9,10,13,14,11,12,5,6,3,4,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:9.3,10.3,13.1,14.1/rA:38OOO1O1CCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s6;s1s3s5;s2s4s6;s1;s2;s13;s14;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26044.inp" -scrdir="/scratch/" chk=000254431.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000254431 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 13 13 13 14 14 14 15 15 15 16 16 16 11 13 12 14 11 12 6 7 8 11 9 10 12 17 18 19 20 21 22 23 24 25 26 27 28 15 29 30 16 31 32 33 34 35 36 37 38 1.3775 1.4631 1.3727 1.4636 1.2083 1.2108 1.5754 1.5358 1.5309 1.5412 1.5327 1.5324 1.5413 1.0983 1.0964 1.0991 1.0985 1.1024 1.0955 1.0987 1.1014 1.0956 1.0959 1.0984 1.0994 1.5145 1.1048 1.1046 1.5147 1.1051 1.1045 1.0961 1.1007 1.0974 1.0963 1.1004 1.0974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 11 12 6 6 6 7 7 8 5 5 5 9 9 10 5 5 5 17 17 18 5 5 5 20 20 21 6 6 6 23 23 24 6 6 6 26 26 27 1 1 3 2 2 4 1 1 1 15 15 29 2 2 2 16 16 31 13 13 13 33 33 34 14 14 14 36 36 37 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 13 14 7 8 11 8 11 11 9 10 12 10 12 12 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 3 5 5 4 6 6 15 29 30 29 30 30 16 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 118.006 118.0297 110.2594 112.3475 108.8828 109.7368 106.9978 108.4506 112.501 110.4799 107.0944 109.7951 106.0833 110.7767 111.462 111.6526 111.8684 107.2206 106.3754 107.9832 111.9247 111.0603 111.75 107.3081 107.2739 107.2697 112.11 110.9266 111.7197 107.0127 107.3889 107.4252 111.8508 111.3344 111.8395 107.391 107.8443 106.2959 121.086 110.6697 128.244 121.3512 110.9313 127.7101 109.772 100.8826 108.6071 113.271 112.5817 111.0151 109.8279 100.7703 108.602 113.2934 112.6217 110.999 111.5214 111.0628 111.5685 107.4646 107.861 107.1475 111.4594 111.0747 111.5511 107.4338 107.7903 107.3224 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 13 13 11 11 11 14 14 12 12 12 7 7 7 8 8 8 11 11 11 6 6 6 8 8 8 11 11 11 6 6 6 7 7 7 11 11 11 6 6 7 7 8 8 5 5 5 10 10 10 12 12 12 5 5 5 9 9 9 12 12 12 5 5 9 9 10 10 1 1 1 29 29 29 30 30 30 2 2 2 31 31 31 32 32 32 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 11 11 13 13 13 12 12 14 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 3 5 15 29 30 4 6 16 31 32 9 10 12 9 10 12 9 10 12 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 1 3 1 3 1 3 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 2 4 2 4 2 4 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 2.2861 -177.5458 78.4558 -161.767 -45.0201 1.6523 -179.2643 77.9151 -162.317 -45.6432 -168.4924 68.4143 -52.3176 -45.7449 -168.8382 70.43 74.405 -48.6883 -169.4202 -169.4231 70.6871 -50.4621 66.3121 -53.5777 -174.7269 -51.1572 -171.047 67.8039 69.1246 -50.7861 -170.5304 -167.8338 72.2555 -47.4888 -51.2753 -171.1861 69.0696 -70.736 109.4473 170.1046 -9.712 51.7941 -128.0226 68.7964 -50.772 -170.6023 -167.7278 72.7038 -47.1265 -47.9832 -167.5516 72.6181 69.6426 -170.2026 -51.4476 -55.0101 65.1446 -176.1003 -171.8479 -51.6932 67.0619 117.0285 -63.9609 -122.6159 56.3946 -3.5147 175.4959 171.2855 -68.8747 50.5952 59.3856 179.2254 -61.3048 -67.6022 52.2376 171.7075 170.78 -69.4527 50.2349 58.9709 178.7382 -61.5742 -68.0478 51.7195 171.4071 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 200 228 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 49230 LenC2= 9132 LenP2D= 29916. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.95D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00240 0.00292 0.00301 0.00340 0.00371 0.00402 0.00488 0.00573 0.00761 0.00881 0.01049 0.01997 0.02042 0.03847 0.04094 0.04744 0.04975 0.05059 0.05094 0.05137 0.05371 0.05381 0.05481 0.05506 0.05578 0.05606 0.05655 0.05670 0.05682 0.05709 0.05745 0.05782 0.05820 0.05850 0.05890 0.06135 0.07690 0.11607 0.11676 0.13752 0.13781 0.14296 0.14897 0.15462 0.15691 0.15804 0.15941 0.15996 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16008 0.16037 0.16039 0.16062 0.16094 0.16205 0.16565 0.18067 0.21877 0.22100 0.23816 0.24774 0.25077 0.25122 0.25451 0.26479 0.27046 0.28149 0.28740 0.29150 0.29351 0.30156 0.30897 0.31013 0.31931 0.33132 0.33153 0.33181 0.33201 0.33450 0.33601 0.33637 0.33766 0.33815 0.33862 0.33867 0.33910 0.33942 0.33974 0.34028 0.34094 0.34116 0.34146 0.34175 0.34179 0.34676 0.35385 0.36566 0.38190 0.49882 0.51504 0.86969 1.00184 RFO step: Lambda=-1.25324646D-07. 1 2 0.00122022 0.00000056 0.00000031 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 2.64608 2.82967 2.63702 2.83051 2.36844 2.37399 3.05970 2.93474 2.93756 2.92142 2.94081 2.93071 2.91954 2.08500 2.08653 2.08206 2.07941 2.08469 2.08974 2.08144 2.08221 2.08984 2.08803 2.08437 2.08152 2.89335 2.08236 2.08679 2.89342 2.08216 2.08684 2.08997 2.08379 2.08589 2.09008 2.08385 2.08578 2.03276 2.03407 1.92996 1.95739 1.89217 1.90315 1.87034 1.90869 1.96264 1.93159 1.86097 1.90275 1.85570 1.94923 1.92073 1.92011 1.95893 1.88702 1.87449 1.90066 1.95073 1.91704 1.91513 1.90159 1.88485 1.89335 1.94502 1.92202 1.91194 1.90581 1.88285 1.89515 1.91453 1.92562 1.96639 1.88419 1.89244 1.87841 2.13035 1.96044 2.19240 2.13281 1.97112 2.17920 1.93163 1.80687 1.89463 1.95676 1.94252 1.92614 1.93930 1.80372 1.89174 1.95537 1.94186 1.92643 1.91522 1.93235 1.93543 1.88799 1.88912 1.90258 1.91205 1.93436 1.93751 1.88670 1.88800 1.90392 0.01822 -3.12112 1.48332 -2.70013 -0.65337 0.00292 3.13415 1.49312 -2.68997 -0.64572 -2.84141 1.30909 -0.81416 -0.71306 -2.84574 1.31419 1.39613 -0.73655 -2.85980 -2.98561 1.22013 -0.89912 1.13764 -0.93980 -3.05905 -0.92657 -3.00401 1.15993 1.13750 -0.97532 -3.05522 -3.00210 1.16826 -0.91163 -0.96212 -3.07495 1.12835 -1.27238 1.87155 2.92729 -0.21196 0.86669 -2.27256 1.15937 -0.95839 -3.04157 -2.97489 1.19054 -0.89265 -0.87104 -2.98880 1.21120 1.21607 -2.99359 -0.89381 -0.95128 1.12223 -3.06116 -2.99668 -0.92316 1.17663 1.87961 -1.27267 -2.30600 0.82490 -0.23241 2.89849 3.05245 -1.14794 0.96632 1.04471 3.12750 -1.04142 -1.12226 0.96054 3.07480 3.04393 -1.15881 0.95991 1.03614 3.11658 -1.04788 -1.12967 0.95077 3.06950 -0.00001 0.00001 0.00002 0.00000 -0.00006 -0.00008 0.00001 -0.00001 0.00002 0.00000 0.00003 0.00000 -0.00003 -0.00001 -0.00002 -0.00003 -0.00005 0.00001 -0.00003 -0.00005 -0.00002 -0.00003 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 0.00004 0.00006 -0.00002 0.00003 0.00000 -0.00002 0.00000 0.00001 0.00005 0.00000 -0.00003 -0.00003 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 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-0.00024 2.64606 2.82965 2.63704 2.83048 2.36836 2.37390 3.05955 2.93473 2.93762 2.92137 2.94088 2.93072 2.91946 2.08495 2.08647 2.08201 2.07930 2.08472 2.08966 2.08131 2.08218 2.08977 2.08798 2.08434 2.08148 2.89332 2.08239 2.08677 2.89338 2.08220 2.08682 2.08995 2.08373 2.08584 2.09005 2.08378 2.08574 2.03295 2.03428 1.92984 1.95757 1.89224 1.90300 1.87031 1.90874 1.96294 1.93157 1.86080 1.90268 1.85568 1.94920 1.92076 1.92016 1.95888 1.88703 1.87451 1.90061 1.95083 1.91712 1.91508 1.90162 1.88476 1.89327 1.94508 1.92206 1.91190 1.90593 1.88268 1.89513 1.91467 1.92560 1.96637 1.88413 1.89241 1.87840 2.13021 1.96053 2.19244 2.13270 1.97121 2.17922 1.93176 1.80679 1.89462 1.95669 1.94253 1.92615 1.93945 1.80364 1.89171 1.95532 1.94186 1.92643 1.91517 1.93238 1.93539 1.88806 1.88906 1.90263 1.91199 1.93438 1.93747 1.88678 1.88795 1.90398 0.01841 -3.12073 1.48333 -2.70018 -0.65345 0.00298 3.13416 1.49283 -2.69029 -0.64608 -2.84034 1.31005 -0.81306 -0.71213 -2.84493 1.31515 1.39727 -0.73552 -2.85863 -2.98584 1.21984 -0.89934 1.13737 -0.94013 -3.05931 -0.92680 -3.00430 1.15970 1.13759 -0.97539 -3.05521 -3.00215 1.16806 -0.91176 -0.96227 -3.07525 1.12812 -1.27169 1.87247 2.92812 -0.21092 0.86768 -2.27135 1.15944 -0.95854 -3.04170 -2.97469 1.19052 -0.89264 -0.87091 -2.98889 1.21114 1.21603 -2.99363 -0.89390 -0.95165 1.12188 -3.06157 -2.99697 -0.92344 1.17629 1.87989 -1.27245 -2.30548 0.82537 -0.23199 2.89885 3.05203 -1.14829 0.96603 1.04434 3.12722 -1.04165 -1.12260 0.96027 3.07459 3.04348 -1.15919 0.95960 1.03573 3.11625 -1.04815 -1.13005 0.95047 3.06925 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000077 0.000018 0.004561 0.001220 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.770881e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 13 13 13 14 14 14 15 15 15 16 16 16 11 13 12 14 11 12 6 7 8 11 9 10 12 17 18 19 20 21 22 23 24 25 26 27 28 15 29 30 16 31 32 33 34 35 36 37 38 1.4002 1.4974 1.3954 1.4978 1.2533 1.2563 1.6191 1.553 1.5545 1.5459 1.5562 1.5509 1.545 1.1033 1.1041 1.1018 1.1004 1.1032 1.1058 1.1015 1.1019 1.1059 1.1049 1.103 1.1015 1.5311 1.1019 1.1043 1.5311 1.1018 1.1043 1.106 1.1027 1.1038 1.106 1.1027 1.1037 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 11 12 6 6 6 7 7 8 5 5 5 9 9 10 5 5 5 17 17 18 5 5 5 20 20 21 6 6 6 23 23 24 6 6 6 26 26 27 1 1 3 2 2 4 1 1 1 15 15 29 2 2 2 16 16 31 13 13 13 33 33 34 14 14 14 36 36 37 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 13 14 7 8 11 8 11 11 9 10 12 10 12 12 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 3 5 5 4 6 6 15 29 30 29 30 30 16 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 116.4685 116.5438 110.5787 112.1503 108.4136 109.0424 107.1626 109.36 112.4511 110.6717 106.6258 109.0193 106.3236 111.6825 110.0495 110.0139 112.2384 108.1184 107.4004 108.8997 111.7687 109.8384 109.7291 108.9533 107.994 108.4809 111.4416 110.1235 109.5459 109.1947 107.8793 108.5843 109.6946 110.3301 112.6661 107.9559 108.4286 107.6252 122.0599 112.325 125.615 122.2013 112.9369 124.8589 110.6745 103.5259 108.5543 112.1141 111.2983 110.3595 111.114 103.3455 108.3886 112.0345 111.2601 110.3761 109.7338 110.7152 110.892 108.1738 108.2386 109.01 109.5524 110.8307 111.011 108.1 108.1747 109.0865 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 13 13 11 11 11 14 14 12 12 12 7 7 7 8 8 8 11 11 11 6 6 6 8 8 8 11 11 11 6 6 6 7 7 7 11 11 11 6 6 7 7 8 8 5 5 5 10 10 10 12 12 12 5 5 5 9 9 9 12 12 12 5 5 9 9 10 10 1 1 1 29 29 29 30 30 30 2 2 2 31 31 31 32 32 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 11 11 13 13 13 12 12 14 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 3 5 15 29 30 4 6 16 31 32 9 10 12 9 10 12 9 10 12 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 1 3 1 3 1 3 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 2 4 2 4 2 4 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 1.044 -178.8273 84.9882 -154.7058 -37.4351 0.1671 179.5733 85.5493 -154.1239 -36.997 -162.8009 75.0054 -46.648 -40.8551 -163.0489 75.2977 79.9925 -42.2012 -163.8546 -171.063 69.9081 -51.5158 65.1822 -53.8468 -175.2706 -53.0883 -172.1172 66.4589 65.1741 -55.882 -175.051 -172.0075 66.9364 -52.2325 -55.1255 -176.1815 64.6495 -72.9022 107.2321 167.7215 -12.1442 49.6576 -130.2081 66.427 -54.9115 -174.2692 -170.4487 68.2128 -51.145 -49.9071 -171.2456 69.3967 69.6759 -171.5202 -51.2114 -54.5046 64.2993 -175.3918 -171.697 -52.8931 67.4157 107.6938 -72.9185 -132.1242 47.2635 -13.3164 166.0713 174.8924 -65.7722 55.366 59.8574 179.1928 -59.6689 -64.3005 55.0349 176.1731 174.4041 -66.3952 54.9987 59.3663 178.5671 -60.039 -64.7254 54.4754 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.12599999999992 AuxInfo=1/0/N:15,16,7,8,9,10,13,14,11,12,5,6,3,4,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:9.3,10.3,13.1,14.1/rA:38OOO1O1CCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s6;s1s3s5;s2s4s6;s1;s2;s13;s14;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.372645 0.000000 2.253085 5.237802 0.000000 5.009752 2.253854 5.494449 0.000000 2.402456 3.448177 2.478073 3.074620 0.000000 3.008870 2.402451 3.449461 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5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13233 0.85930 0.94421 0.89531 1.03357 1.17643 1.23616 0.21321 0.34094 0.44939 1.13234 0.85930 0.94736 0.88924 1.00462 1.22501 1.21430 0.16500 0.42924 0.38572 1.13243 0.85921 0.97106 0.83908 1.25165 1.12607 1.04014 0.37823 0.24994 0.34830 1.13242 0.85922 0.96935 0.83908 1.27962 1.06116 1.07944 0.39825 0.34673 0.25439 1.17434 0.81382 0.72566 0.53834 0.83564 0.88389 0.86891 0.02948 -0.04082 -0.02990 1.17434 0.81385 0.72681 0.52754 0.83504 0.88100 0.87302 0.05047 -0.02668 -0.06226 1.17419 0.81420 0.72073 0.73280 0.91767 0.87950 0.93193 0.20789 0.14859 0.24366 1.17418 0.81423 0.71972 0.73482 0.94952 0.91784 0.86772 0.25934 0.20550 0.15292 1.17418 0.81420 0.72019 0.73263 0.94134 0.85697 0.93485 0.24736 0.13742 0.23514 1.17420 0.81418 0.72269 0.72376 0.93392 0.92448 0.86987 0.20733 0.22422 0.16013 1.17458 0.81369 0.80305 0.26334 0.88765 0.81674 0.75733 0.05754 0.07113 0.16084 1.17458 0.81368 0.80438 0.26609 0.90310 0.74434 0.81520 0.04899 0.13533 0.10696 1.17441 0.81418 0.75192 0.59175 0.69797 0.97534 0.91530 0.04053 0.17677 0.12226 1.17441 0.81418 0.75235 0.59050 0.68317 0.95851 0.94781 0.06367 0.13026 0.14509 1.17419 0.81437 0.72799 0.67008 0.90719 0.93472 0.89341 0.18055 0.22232 0.15969 1.17419 0.81438 0.72778 0.67118 0.93159 0.89637 0.90791 0.22294 0.15921 0.18129 0.51175 0.25219 0.51556 0.25265 0.51328 0.25665 0.51241 0.23427 0.50659 0.21919 0.51479 0.27212 0.51294 0.23619 0.50689 0.21980 0.51464 0.26919 0.51610 0.26133 0.51142 0.25407 0.51342 0.25759 0.51584 0.26848 0.51130 0.26177 0.51553 0.26715 0.51130 0.26099 0.51099 0.26637 0.50895 0.23411 0.51061 0.26044 0.51094 0.26608 0.50925 0.23678 0.51073 0.25981 -0.0357 0.5326 -0.7245 0.8999 -80.5936 -103.3647 -98.9622 -8.2419 -2.8021 -5.3291 13.7132 -9.0578 -4.6554 -8.2419 -2.8021 -5.3291 -2.2607 -70.7427 5.4436 1.9881 -17.9933 -11.8445 -10.7118 -27.5993 0.1905 -2.0700 -3715.9364 -775.8660 -667.3315 -51.7529 -14.3493 -8.9437 20.1508 -16.2772 25.3990 -867.9118 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1.253325 4.630436 1.545950 2.567652 2.493725 2.529766 3.284259 2.855216 0.000000 4.540858 1.395449 4.676521 1.256264 2.537691 1.544953 2.854278 3.192264 2.481968 2.561747 3.874840 0.000000 1.497396 6.737828 2.747131 6.630531 3.837103 4.450885 4.945803 4.253680 4.414044 4.461680 2.464129 5.949461 0.000000 6.855214 1.497840 6.462056 2.748253 4.692256 3.839933 4.287538 5.408046 4.800329 4.169125 5.970936 2.461485 8.188245 0.000000 2.491051 7.772019 3.309280 7.471428 4.545175 5.528857 5.454357 4.636102 5.566845 5.732834 3.224295 6.921829 1.531097 9.160550 0.000000 7.319053 2.498031 6.631900 3.318499 4.942684 4.572244 4.112153 5.532428 5.717083 5.035781 6.267902 3.235228 8.657451 1.531132 9.427698 0.000000 3.921117 4.348395 2.687271 4.424538 2.191804 3.567602 1.103334 2.810856 4.810046 4.142465 2.667775 3.923905 4.934787 5.288444 5.140294 4.911165 0.000000 4.590449 2.979844 3.882583 2.898816 2.191953 2.922933 1.104144 2.716799 4.216960 3.792008 3.462982 2.576936 5.893086 3.676895 6.381062 3.285418 1.787227 0.000000 4.159136 3.003478 2.760925 3.941046 2.218300 2.803695 1.101781 3.510339 4.322461 2.890732 2.811554 3.046761 5.205185 4.075027 5.857489 3.970012 1.777170 1.794757 0.000000 2.493715 5.021068 3.944732 3.708843 2.212690 2.937156 3.502546 1.100375 2.707097 4.229695 2.755555 3.730508 3.842193 6.103956 4.262878 6.414529 3.778084 3.773451 4.385482 0.000000 3.859620 4.087580 4.519011 2.462878 2.190290 2.833420 2.823172 1.103171 3.138531 4.325244 3.490659 2.836431 5.307916 4.858613 5.730322 4.928964 3.262274 2.560177 3.807762 1.793420 0.000000 3.203598 5.187332 3.624270 4.102582 2.190872 3.589649 2.700653 1.105842 4.046288 4.781036 2.804593 4.109820 4.405439 6.138898 4.426376 6.025724 2.528028 2.932509 3.753658 1.784803 1.792563 0.000000 3.621355 3.951133 5.041497 2.572609 2.950442 2.210919 4.235962 2.719967 1.101452 3.498295 3.840422 2.649203 4.988353 4.944113 5.943679 5.749086 5.013372 4.264870 4.795712 2.360400 2.608743 3.801925 0.000000 2.368321 4.495415 4.073591 3.932915 2.837381 2.194482 4.331758 3.129149 1.101856 2.837449 2.955284 3.451889 3.500667 5.805057 4.707303 6.663986 5.001084 4.788502 4.688744 2.590093 3.605484 4.074079 1.795918 0.000000 4.010979 3.620381 5.194589 3.253316 3.592132 2.190060 4.781913 4.047808 1.105897 2.689118 4.186026 2.787215 5.160696 4.740512 6.438505 5.892614 5.707504 4.961990 4.956295 3.790559 4.087959 5.131349 1.784418 1.792706 0.000000 2.891445 3.785555 2.992344 4.609855 2.916579 2.186568 3.787925 4.208215 2.715916 1.104940 2.588545 3.509876 3.624247 5.271077 5.008769 6.114306 4.509263 4.527488 3.503223 4.259535 4.781632 4.953471 3.774937 2.576323 2.920923 0.000000 4.391940 2.608525 4.403653 3.905418 3.569641 2.193271 4.146567 4.805898 2.806085 1.103003 3.932944 2.759279 5.342819 3.946680 6.696837 5.077487 5.125315 4.519644 3.738238 5.001977 4.997808 5.707748 3.765940 3.270866 2.511268 1.785764 0.000000 3.949599 2.641184 3.093220 4.148210 2.808127 2.221505 2.896739 4.323649 3.513062 1.101495 3.002071 2.907958 4.850490 4.050816 5.989291 4.693653 3.738426 3.514003 2.212067 4.796863 4.684949 4.963806 4.385658 3.822599 3.744813 1.789883 1.779230 0.000000 2.056283 7.171400 3.741488 6.952096 4.479377 4.807253 5.754867 4.775598 4.421926 4.814972 3.287567 6.323138 1.101937 8.624201 2.197453 9.239787 5.863000 6.633653 6.024116 4.150801 5.759102 5.068577 4.983386 3.373585 5.035113 3.897131 5.541715 5.388701 0.000000 2.124607 6.673035 2.431403 6.942774 4.081168 4.591107 4.982833 4.836130 4.791503 4.240567 2.588116 6.095587 1.104280 8.151726 2.189050 8.631486 4.988702 6.013803 5.009600 4.606312 5.869237 5.004738 5.533026 3.967628 5.424401 3.321272 5.105647 4.465314 1.811188 0.000000 7.485464 2.054129 6.969275 3.740548 5.457507 4.475869 5.037053 6.335558 5.424753 4.453000 6.590543 3.280296 8.732692 1.101833 9.793379 2.196417 6.037535 4.557591 4.617941 6.995095 5.871157 7.082621 5.711257 6.393102 5.198075 5.536403 4.029410 4.250114 9.144561 8.582236 0.000000 7.120699 2.122878 7.060673 2.430057 5.032846 4.071437 4.866760 5.495590 4.710295 4.639078 6.401485 2.582029 8.515325 1.104308 9.497362 2.188623 5.877137 4.176686 4.848541 6.078392 4.797941 6.303546 4.662443 5.787353 4.564146 5.701233 4.335263 4.752941 8.851157 8.596665 1.811309 0.000000 3.445594 8.735883 4.121540 8.526470 5.595815 6.497333 6.473096 5.737660 6.480652 6.551443 4.203976 7.934258 2.170467 10.153201 1.105965 10.451280 6.133642 7.433931 6.792750 5.323706 6.830030 5.521481 6.907720 5.551344 7.277793 5.724185 7.471936 6.792880 2.537315 2.555239 10.736940 10.511252 0.000000 2.800387 7.603269 2.838963 7.417280 4.348451 5.549181 4.966233 4.523337 5.871556 5.747339 3.041208 6.843758 2.180505 8.944501 1.102695 9.050571 4.473391 5.917909 5.349916 4.405231 5.614674 4.127111 6.243643 5.158206 6.799969 5.146721 6.788087 5.812253 3.109407 2.509764 9.586333 9.370730 1.788812 0.000000 2.720865 8.007921 3.986394 7.379926 4.675572 5.696004 5.687123 4.396698 5.549132 6.164010 3.616063 7.007153 2.183575 9.336778 1.103805 9.583785 5.371673 6.489630 6.265607 3.870160 5.438566 4.131162 5.729125 4.699749 6.477116 5.526721 7.107535 6.525554 2.552614 3.106237 10.057776 9.564031 1.790443 1.796458 0.000000 8.409741 3.448929 7.727428 4.133520 6.028833 5.618410 5.184168 6.531890 6.677334 6.063772 7.371573 4.213462 9.758724 2.168213 10.522525 1.106021 5.928445 4.310416 5.039405 7.403272 5.843868 7.003287 6.644982 7.664680 6.773840 7.155470 6.004248 5.725245 10.326954 9.734435 2.530262 2.554869 11.551124 10.136286 10.657167 0.000000 6.948792 2.815464 6.407430 2.856045 4.517883 4.391592 3.706390 4.839653 5.466636 5.159451 5.942071 3.065762 8.339293 2.182015 8.986135 1.102724 4.417178 2.706203 3.858125 5.756623 4.134347 5.253106 5.331454 6.390755 5.806079 6.183905 5.364558 4.914102 8.937332 8.434821 3.109649 2.507649 10.046372 8.598804 9.038067 1.788046 0.000000 7.248284 2.728689 6.222898 3.992938 4.908220 4.710380 3.834876 5.701285 6.045659 4.939859 6.065290 3.626373 8.486292 2.185065 9.217285 1.103750 4.532859 3.171569 3.472183 6.648430 5.275772 6.085094 6.223957 6.890631 6.282429 5.976589 5.085132 4.369973 9.158797 8.346006 2.555475 3.106838 10.201717 8.747787 9.478708 1.789720 1.797291 0.000000 1.1212110 0.2748586 0.2669492 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 198 198 198 199 199 MxSgAt= 38 MxSgA2= 38. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 49230 LenC2= 9097 LenP2D= 29643. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 2.10D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 199 199 199 199 199 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -769.927043085572 -770.086337876757 -0.159294791185 -770.204249573362 -0.117911696605 -769.407256638403 0.796992934960 -770.310708063705 -0.903451425303 -770.376147845918 -0.065439782213 -770.388538982337 -0.012391136419 -770.388709412116 -0.000170429780 -770.388717687997 -0.000008275881 -770.388723946344 -0.000006258347 -770.388754414852 -0.000030468509 -770.388754863659 -0.000000448806 -770.388754667108 0.000000196551 -770.388754973769 -0.000000306662 -770.388754984398 -0.000000010629 -770.388754984583 -0.000000000185 -770.388754984637 -0.000000000054 -770.388754984621 0.000000000016 -770.388754985 18 7.675425185977e+02 -4.325043809310e+03 1.524545830801e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077887. IVT= 145922 IEndB= 145922 NGot= 939524096 MDV= 720753670 LenX= 720753670 LenY= 720711613 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.40550057e-02 2.09535592e-01 -2.85046979e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005217113 0.016896696 0.006092768 -0.004827119 -0.008477934 -0.016656646 -0.016400030 -0.064047338 -0.019861046 0.015755811 0.032816736 0.057662237 -0.004537341 -0.008783656 0.002719503 0.004940774 0.003611268 -0.002217675 0.002853818 -0.009094512 -0.000538194 0.001279930 0.012164127 0.010676727 -0.008751779 0.012920300 0.002036816 0.003126585 -0.005130544 -0.008442489 0.022153035 0.045907605 0.016725506 -0.020737775 -0.023090925 -0.045774664 -0.002528649 0.007124016 -0.006800291 0.006236801 0.001855173 -0.007823081 -0.005150018 -0.007316941 0.005621139 0.001775826 -0.004112022 0.009452410 -0.003391775 -0.000616723 0.002060385 0.004062168 0.002901707 0.002840225 0.000351934 -0.001745650 -0.001088341 -0.001188880 0.001087612 -0.000979396 0.001121270 -0.001610867 -0.000809245 -0.003399390 -0.005997291 0.002701004 0.001781867 0.000585762 0.002895985 0.000888550 -0.001246327 -0.000903417 0.005316441 0.001031729 -0.005101771 -0.006902376 0.001611878 -0.000026321 0.001040863 0.002454669 -0.000738433 -0.000137956 -0.001108199 -0.001301586 -0.006084059 -0.003349836 -0.002229059 -0.003078634 0.000023717 -0.000449230 0.005783498 0.000797717 0.004425450 0.002669672 -0.000707273 0.000776764 -0.005515196 0.000976468 -0.002917972 0.000841245 -0.001892313 -0.001363138 0.000733711 0.004900308 0.002350673 0.006191568 0.000057413 -0.000262178 -0.000414229 0.002099383 0.001262249 -0.001077270 -0.003495934 -0.004015664 0.064047338 0.012524546 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -770.403921398260 -770.403938454617 -0.000017056358 -770.403937848995 0.000000605622 -770.403938569983 -0.000000720988 -770.403938606165 -0.000000036182 -770.403938613249 -0.000000007085 -770.403938613846 -0.000000000597 -770.403938613849 -0.000000000003 -770.403938614 8 7.666068370358e+02 -4.284940149575e+03 1.505142389825e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077887. IVT= 145922 IEndB= 145922 NGot= 939524096 MDV= 720753670 LenX= 720753670 LenY= 720711613 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.803063 -18.802732 -18.757363 -18.755835 -10.023261 -10.023024 -9.956986 -9.955874 -9.935593 -9.935555 -9.894650 -9.894593 -9.881195 -9.880530 -9.878562 -9.878541 -1.004108 -1.003305 -0.925837 -0.924723 -0.765056 -0.709676 -0.696382 -0.685602 -0.625300 -0.608086 -0.599100 -0.594549 -0.557246 -0.542499 -0.493176 -0.481445 -0.451306 -0.430589 -0.423985 -0.415474 -0.407630 -0.401200 -0.398275 -0.394170 -0.389034 -0.369320 -0.357657 -0.354704 -0.349217 -0.346327 -0.343664 -0.333437 -0.331739 -0.330544 -0.324738 -0.322143 -0.314543 -0.312123 -0.307742 -0.293270 -0.285562 -0.278967 -0.275016 -0.255235 -0.251941 -0.227642 -0.216970 -0.056026 -0.033575 0.045706 0.052482 0.075336 0.086122 0.093380 0.095921 0.106151 0.113484 0.116749 0.120637 0.127031 0.133837 0.141384 0.145290 0.147368 0.152027 0.152484 0.157621 0.164332 0.166095 0.174771 0.177490 0.182225 0.187667 0.189957 0.194342 0.198040 0.202275 0.208670 0.214997 0.225342 0.229374 0.232376 0.241415 0.248319 0.254734 0.259986 0.266301 0.270416 0.271458 0.274896 0.283213 0.295938 0.305636 0.307606 0.317208 0.319422 0.331291 0.345923 0.361001 0.364848 0.369567 0.371847 0.391277 0.396047 0.408888 0.416789 0.430074 0.432913 0.438560 0.454174 0.462739 0.475567 0.508627 0.516378 0.538318 0.540754 0.556595 0.565902 0.576337 0.590781 0.612398 0.660744 0.665513 0.734954 0.757759 0.777107 0.795936 0.817944 0.827152 0.836728 0.842958 0.865034 0.869425 0.874074 0.887634 0.902323 0.930897 0.933750 0.943793 0.970954 0.994762 1.009084 1.027599 1.041771 1.062176 1.073501 1.081721 1.085456 1.092903 1.102956 1.110256 1.119483 1.129618 1.138015 1.146688 1.176284 1.177298 1.192301 1.204581 1.227003 1.262552 1.284025 1.315089 1.339349 1.371790 1.397561 1.426651 1.455513 1.724766 1.744095 1.792995 1.802342 22.389256 22.488439 22.494277 22.515267 22.585501 22.613084 22.615740 22.632768 22.669782 22.677458 22.696231 22.714603 41.526564 41.532014 41.582382 41.587000 29.115414 29.115401 29.116452 29.116573 15.955692 15.955878 15.959605 15.959535 15.959923 15.958542 15.956825 15.956832 15.955593 15.955545 15.955367 15.955960 2.472754 2.484134 2.813635 2.811303 1.402824 1.511187 1.527735 1.446946 1.314883 1.483471 1.545565 1.579494 1.423982 1.483137 1.682106 1.610613 1.229264 1.252617 1.220890 1.622321 1.835003 1.770919 1.447292 1.104870 1.416305 1.325254 1.401509 1.325586 1.114572 1.163934 1.211744 1.273744 1.191025 1.324144 1.329688 1.251161 1.257150 1.196954 1.308731 1.816942 1.907923 1.411869 1.574007 2.334768 2.334310 2.421289 2.384724 2.299721 2.335470 1.952065 2.218203 1.239592 1.254970 1.171567 1.170855 1.202754 1.177527 1.347643 1.152048 1.204026 1.440757 1.208322 1.280654 1.065370 1.159227 1.225963 1.090052 1.250756 1.146073 1.225024 1.253908 1.124594 1.352734 1.248346 1.194368 1.242247 1.313400 1.686695 1.277190 1.309372 1.542274 1.821651 1.737763 1.573964 1.497012 1.505169 1.391607 1.487087 1.423448 1.503879 1.799809 1.408537 1.712122 1.650848 1.732093 1.871196 1.586086 1.828735 1.364723 1.649294 1.962515 1.960000 2.577278 2.271480 2.485431 1.885237 2.304878 2.349397 2.183091 2.456887 2.106318 2.339081 2.131978 2.360277 2.105844 2.393983 1.924646 1.864255 2.276169 2.114151 2.201487 2.032175 2.197030 2.378389 2.746553 2.523398 2.684889 2.698149 2.715550 2.739184 2.783914 2.819429 2.845352 2.867697 2.874287 2.792896 2.896295 2.933338 2.941421 2.922422 3.091481 2.828799 2.833344 2.916119 2.665327 2.564778 2.601768 2.642732 2.603995 2.708827 2.760337 2.694560 2.830495 2.684795 2.751023 2.664260 2.699165 2.725184 2.753829 2.873289 3.048273 2.791745 2.852664 3.077202 2.858508 2.943106 3.347324 3.369164 5.115026 5.128951 5.411501 5.432507 57.405207 57.406223 57.406429 57.400851 57.402136 57.380920 57.381640 57.394443 57.402266 57.395024 57.393727 57.390643 105.847739 105.847374 105.838048 105.838271 7.666068370358D+02 PT3289.500S 2018-02-14T08:33:42.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.280856 -0.252125 -0.196113 -0.219659 0.200639 0.206866 -0.771167 -0.795763 -0.794281 -0.754779 0.194106 0.187342 -0.260418 -0.259949 -0.684527 -0.686854 0.236058 0.231792 0.230070 0.253316 0.274218 0.213090 0.250867 0.273310 0.216168 0.222579 0.234514 0.228991 0.215678 0.226932 0.217323 0.227707 0.222637 0.256935 0.228950 0.222977 0.253968 0.229458 0.00000 -10.02302 -9.95699 -9.95587 -9.93559 -9.93555 -9.89465 -9.89459 -9.88119 -9.88053 -9.87856 -9.87854 -1.00411 -1.00331 -0.92584 -0.92472 -0.76506 -0.70968 -0.69638 -0.68560 -0.62530 -0.60809 -0.59910 -0.59455 -0.55725 -0.54250 -0.49318 -0.48145 -0.45131 -0.43059 -0.42398 -0.41547 -0.40763 -0.40120 -0.39827 -0.39417 -0.38903 -0.36932 -0.35766 -0.35470 -0.34922 -0.34633 -0.34366 -0.33344 -0.33174 -0.33054 -0.32474 -0.32214 -0.31454 -0.31212 -0.30774 -0.29327 -0.28556 -0.27897 -0.27502 -0.25523 -0.25194 -0.22764 -0.21697 -0.05603 -0.03357 0.04571 0.05248 0.07534 0.08612 0.09338 0.09592 0.10615 0.11348 0.11675 0.12064 0.12703 0.13384 0.14138 0.14529 0.14737 0.15203 0.15248 0.15762 0.16433 0.16610 0.17477 0.17749 0.18223 0.18767 0.18996 0.19434 0.19804 0.20227 0.20867 0.21500 0.22534 0.22937 0.23238 0.24142 0.24832 0.25473 0.25999 0.26630 0.27042 0.27146 0.27490 0.28321 0.29594 0.30564 0.30761 0.31721 0.31942 0.33129 0.34592 0.36100 0.36485 0.36957 0.37185 0.39128 0.39605 0.40889 0.41679 0.43007 0.43291 0.43856 0.45417 0.46274 0.47557 0.50863 0.51638 0.53832 0.54075 0.55659 0.56590 0.57634 0.59078 0.61240 0.66074 0.66551 0.73495 0.75776 0.77711 0.79594 0.81794 0.82715 0.83673 0.84296 0.86503 0.86943 0.87407 0.88763 0.90232 0.93090 0.93375 0.94379 0.97095 0.99476 1.00908 1.02760 1.04177 1.06218 1.07350 1.08172 1.08546 1.09290 1.10296 1.11026 1.11948 1.12962 1.13801 1.14669 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13241 0.85925 0.94841 0.91191 1.01631 1.16876 1.22743 0.21571 0.35683 0.44590 1.13242 0.85924 0.95047 0.90961 1.00333 1.19983 1.20819 0.19332 0.40809 0.39855 1.13252 0.85914 0.97382 0.86379 1.26228 1.08101 1.03654 0.40949 0.25374 0.36143 1.13251 0.85915 0.97237 0.86258 1.26743 1.06761 1.04621 0.40986 0.35053 0.28543 1.17442 0.81382 0.72542 0.55865 0.82416 0.87410 0.85488 0.04392 -0.02442 -0.01325 1.17442 0.81386 0.72641 0.54754 0.82032 0.87096 0.86267 0.05618 -0.01296 -0.04545 1.17423 0.81421 0.72159 0.73292 0.91047 0.87367 0.92854 0.19196 0.14531 0.24448 1.17422 0.81425 0.72126 0.73330 0.94262 0.91399 0.85844 0.24700 0.19811 0.15328 1.17423 0.81423 0.72110 0.73239 0.93360 0.84481 0.93505 0.23885 0.13374 0.23270 1.17423 0.81421 0.72252 0.72877 0.92714 0.92799 0.85826 0.19996 0.23132 0.15281 1.17469 0.81370 0.80419 0.29443 0.86557 0.80642 0.74348 0.05792 0.06238 0.16706 1.17469 0.81369 0.80496 0.30007 0.89125 0.73695 0.78789 0.04782 0.12381 0.11403 1.17445 0.81418 0.75053 0.60675 0.69750 0.97250 0.90208 0.04376 0.17492 0.12680 1.17444 0.81418 0.75075 0.60640 0.67197 0.95962 0.94129 0.06989 0.12908 0.14435 1.17423 0.81440 0.72792 0.67478 0.89613 0.93104 0.89091 0.16960 0.22355 0.16183 1.17423 0.81440 0.72771 0.67574 0.92379 0.89431 0.90030 0.21199 0.16417 0.17805 0.50984 0.26002 0.51283 0.26312 0.51069 0.25346 0.51170 0.23625 0.50724 0.23156 0.51053 0.28176 0.51063 0.23364 0.50829 0.23576 0.51062 0.27887 0.51221 0.26928 0.51036 0.26502 0.51101 0.25103 0.51623 0.26400 0.51023 0.25577 0.51613 0.26305 0.51011 0.25525 0.50709 0.27561 0.50836 0.24035 0.50853 0.26446 0.50707 0.27490 0.50872 0.24559 0.50847 0.26403 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.282916 -0.263043 -0.233765 -0.253693 0.168295 0.186052 -0.737370 -0.756472 -0.760704 -0.737216 0.210163 0.204852 -0.263481 -0.261971 -0.664375 -0.664692 0.230140 0.224044 0.235853 0.252054 0.261198 0.207716 0.255725 0.255946 0.210512 0.218505 0.224620 0.237959 0.219770 0.234003 0.220824 0.234646 0.217297 0.251297 0.227008 0.218031 0.245689 0.227499 0.00000 -8.33733881e-02 1.41106307e-01 -2.89583401e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2119 0.3587 -0.7360 0.8458 -78.6432 -104.7345 -98.4870 -8.7130 -2.3196 -5.6051 15.3117 -10.7796 -4.5321 -8.7130 -2.3196 -5.6051 -7.2947 -73.2362 8.0625 -0.5680 -25.8869 -15.6800 -10.8709 -26.7242 -0.1044 -2.7858 -3731.3646 -837.7651 -683.8499 -58.0672 -6.4823 -11.3364 21.2053 -17.7184 26.9258 -903.0599 -841.5041 -251.2831 -24.0872 -26.7418 -1.2690 0 -770.4039386 8.693E-9 2.18E-5 11.3838875,-8.0143681,-3.3695194,-6.4779322,-1.7245464,-4.1672884 C01 [X(C12H22O4)] -0.0833734 0.1411063 -0.2895834 @ -0.000028936 -0.000052029 -0.000037375 0.000042934 0.000033616 0.000014325 -0.000001207 0.000062835 0.000016537 -0.000010720 -0.000044479 -0.000059637 -0.000018901 -0.000004388 -0.000000315 0.000001677 -0.000010796 0.000010547 0.000012626 0.000001690 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0.000014084 -0.000016841 -0.000003591 -0.000015371 -0.000023145 -0.000005514 0.000002470 -0.000010126 0.000009126 -0.000000147 -0.000020234 0.000013498 0.000021519 -0.000001348 208.12599999999992 AuxInfo=1/0/N:15,16,7,8,9,10,13,14,11,12,5,6,3,4,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:9.3,10.3,13.1,14.1/rA:38OOO1O1CCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s6;s1s3s5;s2s4s6;s1;s2;s13;s14;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000254431 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C12H22O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 208.12599999999992 0 1 AuxInfo=1/0/N:15,16,7,8,9,10,13,14,11,12,5,6,3,4,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:9.3,10.3,13.1,14.1/rA:38OOO1O1CCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s6;s1s3s5;s2s4s6;s1;s2;s13;s14;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26794.inp" -scrdir="/scratch/" chk=000254431-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000254431 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000229 0.000055 0.034286 0.011717 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.195386e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1242.7870062120 204 472 204 63 63 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.12599999999992 AuxInfo=1/0/N:15,16,7,8,9,10,13,14,11,12,5,6,3,4,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:9.3,10.3,13.1,14.1/rA:38OOO1O1CCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s6;s1s3s5;s2s4s6;s1;s2;s13;s14;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.448849 0.000000 2.322628 5.097632 0.000000 5.151792 2.322468 5.554069 0.000000 2.448515 3.432688 2.493476 3.156336 0.000000 3.093883 2.452456 3.477677 2.486707 1.619123 0.000000 3.750668 3.265428 2.785497 3.480546 1.552994 2.607875 0.000000 2.844936 4.389307 3.592871 3.209865 1.554491 2.633618 2.530520 0.000000 3.117114 3.583050 4.400044 2.914715 2.639671 1.556208 3.973825 2.974290 0.000000 3.462627 2.684951 3.322477 3.750470 2.607607 1.550868 3.238074 3.968940 2.529824 0.000000 1.400247 4.585855 1.253324 4.630436 1.545950 2.567652 2.493724 2.529766 3.284259 2.855215 0.000000 4.540858 1.395449 4.676521 1.256263 2.537691 1.544953 2.854278 3.192264 2.481967 2.561747 3.874840 0.000000 1.497397 6.737828 2.747130 6.630532 3.837104 4.450885 4.945803 4.253680 4.414044 4.461679 2.464130 5.949461 0.000000 6.855214 1.497840 6.462056 2.748252 4.692255 3.839933 4.287538 5.408046 4.800329 4.169125 5.970935 2.461485 8.188245 0.000000 2.491051 7.772019 3.309280 7.471428 4.545175 5.528857 5.454357 4.636102 5.566845 5.732834 3.224295 6.921829 1.531097 9.160550 0.000000 7.319052 2.498030 6.631900 3.318499 4.942683 4.572244 4.112153 5.532427 5.717083 5.035781 6.267902 3.235227 8.657451 1.531131 9.427697 0.000000 3.921117 4.348395 2.687272 4.424538 2.191803 3.567602 1.103334 2.810856 4.810046 4.142465 2.667775 3.923905 4.934787 5.288443 5.140294 4.911165 0.000000 4.590449 2.979844 3.882583 2.898816 2.191952 2.922934 1.104144 2.716799 4.216960 3.792008 3.462981 2.576937 5.893086 3.676895 6.381062 3.285418 1.787227 0.000000 4.159136 3.003479 2.760925 3.941046 2.218300 2.803696 1.101782 3.510339 4.322462 2.890732 2.811554 3.046761 5.205185 4.075027 5.857489 3.970012 1.777169 1.794757 0.000000 2.493715 5.021068 3.944732 3.708843 2.212690 2.937156 3.502546 1.100375 2.707097 4.229695 2.755556 3.730508 3.842194 6.103956 4.262878 6.414528 3.778085 3.773451 4.385482 0.000000 3.859619 4.087580 4.519010 2.462879 2.190290 2.833419 2.823171 1.103170 3.138531 4.325243 3.490658 2.836430 5.307916 4.858612 5.730321 4.928964 3.262274 2.560177 3.807762 1.793420 0.000000 3.203598 5.187332 3.624270 4.102582 2.190872 3.589649 2.700652 1.105842 4.046288 4.781036 2.804593 4.109820 4.405439 6.138898 4.426375 6.025724 2.528029 2.932509 3.753658 1.784803 1.792563 0.000000 3.621355 3.951132 5.041497 2.572608 2.950442 2.210919 4.235962 2.719967 1.101452 3.498296 3.840422 2.649203 4.988354 4.944112 5.943680 5.749086 5.013372 4.264871 4.795713 2.360401 2.608743 3.801925 0.000000 2.368321 4.495415 4.073592 3.932915 2.837382 2.194482 4.331758 3.129149 1.101856 2.837449 2.955284 3.451888 3.500667 5.805057 4.707303 6.663985 5.001085 4.788503 4.688745 2.590094 3.605484 4.074080 1.795919 0.000000 4.010979 3.620381 5.194588 3.253316 3.592133 2.190060 4.781913 4.047808 1.105897 2.689118 4.186027 2.787215 5.160697 4.740512 6.438505 5.892614 5.707504 4.961990 4.956296 3.790559 4.087959 5.131349 1.784417 1.792705 0.000000 2.891445 3.785555 2.992343 4.609855 2.916579 2.186567 3.787925 4.208215 2.715916 1.104939 2.588544 3.509876 3.624247 5.271076 5.008768 6.114305 4.509262 4.527487 3.503223 4.259534 4.781631 4.953471 3.774937 2.576323 2.920923 0.000000 4.391940 2.608524 4.403653 3.905417 3.569641 2.193271 4.146567 4.805898 2.806085 1.103004 3.932944 2.759278 5.342820 3.946679 6.696837 5.077486 5.125315 4.519643 3.738238 5.001977 4.997807 5.707747 3.765940 3.270866 2.511268 1.785764 0.000000 3.949600 2.641184 3.093221 4.148210 2.808128 2.221505 2.896740 4.323649 3.513062 1.101495 3.002071 2.907958 4.850490 4.050816 5.989292 4.693652 3.738426 3.514003 2.212067 4.796864 4.684949 4.963806 4.385658 3.822599 3.744813 1.789883 1.779229 0.000000 2.056282 7.171399 3.741488 6.952096 4.479377 4.807252 5.754866 4.775598 4.421926 4.814971 3.287567 6.323137 1.101937 8.624200 2.197453 9.239786 5.863000 6.633652 6.024116 4.150801 5.759102 5.068577 4.983386 3.373586 5.035113 3.897131 5.541715 5.388701 0.000000 2.124607 6.673035 2.431403 6.942774 4.081168 4.591107 4.982833 4.836130 4.791504 4.240567 2.588116 6.095588 1.104279 8.151726 2.189049 8.631485 4.988702 6.013803 5.009600 4.606312 5.869236 5.004738 5.533026 3.967629 5.424401 3.321272 5.105648 4.465315 1.811188 0.000000 7.485463 2.054129 6.969274 3.740548 5.457507 4.475870 5.037053 6.335558 5.424753 4.453000 6.590542 3.280296 8.732691 1.101833 9.793378 2.196416 6.037535 4.557591 4.617941 6.995095 5.871157 7.082621 5.711257 6.393102 5.198075 5.536403 4.029409 4.250113 9.144560 8.582236 0.000000 7.120699 2.122878 7.060673 2.430057 5.032846 4.071438 4.866760 5.495590 4.710295 4.639078 6.401485 2.582029 8.515325 1.104307 9.497362 2.188622 5.877137 4.176686 4.848541 6.078392 4.797941 6.303546 4.662443 5.787353 4.564146 5.701234 4.335263 4.752941 8.851157 8.596666 1.811308 0.000000 3.445594 8.735883 4.121539 8.526470 5.595814 6.497332 6.473095 5.737660 6.480652 6.551442 4.203976 7.934257 2.170467 10.153201 1.105965 10.451279 6.133642 7.433930 6.792750 5.323705 6.830029 5.521480 6.907720 5.551345 7.277793 5.724185 7.471936 6.792880 2.537315 2.555238 10.736939 10.511252 0.000000 2.800387 7.603269 2.838964 7.417280 4.348451 5.549181 4.966233 4.523337 5.871556 5.747339 3.041209 6.843758 2.180504 8.944501 1.102695 9.050571 4.473392 5.917909 5.349916 4.405231 5.614673 4.127110 6.243643 5.158206 6.799969 5.146721 6.788087 5.812254 3.109407 2.509763 9.586333 9.370731 1.788811 0.000000 2.720865 8.007921 3.986394 7.379926 4.675572 5.696004 5.687123 4.396698 5.549132 6.164010 3.616063 7.007152 2.183576 9.336778 1.103805 9.583784 5.371673 6.489629 6.265607 3.870160 5.438566 4.131162 5.729125 4.699750 6.477116 5.526721 7.107535 6.525554 2.552614 3.106237 10.057776 9.564031 1.790443 1.796458 0.000000 8.409741 3.448930 7.727428 4.133521 6.028833 5.618410 5.184169 6.531891 6.677334 6.063772 7.371573 4.213463 9.758724 2.168213 10.522525 1.106021 5.928445 4.310416 5.039405 7.403273 5.843868 7.003288 6.644982 7.664680 6.773841 7.155470 6.004248 5.725245 10.326954 9.734436 2.530262 2.554869 11.551124 10.136286 10.657167 0.000000 6.948791 2.815464 6.407430 2.856045 4.517883 4.391592 3.706390 4.839652 5.466636 5.159451 5.942070 3.065762 8.339293 2.182016 8.986134 1.102725 4.417178 2.706202 3.858125 5.756623 4.134346 5.253106 5.331454 6.390755 5.806079 6.183905 5.364557 4.914102 8.937331 8.434821 3.109649 2.507649 10.046372 8.598804 9.038067 1.788047 0.000000 7.248284 2.728689 6.222898 3.992938 4.908219 4.710380 3.834877 5.701285 6.045660 4.939860 6.065289 3.626374 8.486292 2.185066 9.217285 1.103750 4.532858 3.171569 3.472183 6.648430 5.275771 6.085094 6.223957 6.890631 6.282429 5.976589 5.085132 4.369973 9.158796 8.346007 2.555475 3.106838 10.201716 8.747787 9.478708 1.789721 1.797292 0.000000 C12H22O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.12599999999992 AuxInfo=1/0/N:15,16,7,8,9,10,13,14,11,12,5,6,3,4,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:9.3,10.3,13.1,14.1/rA:38OOO1O1CCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s6;s1s3s5;s2s4s6;s1;s2;s13;s14;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1212111 0.2748587 0.2669492 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 49230 LenC2= 9097 LenP2D= 29643. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 2.10D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 199 199 199 199 199 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -769.944029444602 -770.090184281411 -0.146154836809 -770.143933396228 -0.053749114817 -769.612573201788 0.531360194440 -770.366998983714 -0.754425781926 -770.402392461609 -0.035393477895 -770.403549438579 -0.001156976971 -770.403612112415 -0.000062673835 -770.403627077480 -0.000014965065 -770.403631632756 -0.000004555276 -770.403962933054 -0.000331300298 -770.403963460217 -0.000000527163 -770.403963452441 0.000000007776 -770.403963491808 -0.000000039367 -770.403963499525 -0.000000007717 -770.403963500050 -0.000000000525 -770.403963500171 -0.000000000121 -770.403963500182 -0.000000000011 -770.403963500 18 7.666066912034e+02 -4.284939880238e+03 1.505142219323e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078231. IVT= 146266 IEndB= 146266 NGot= 939524096 MDV= 720753326 LenX= 720753326 LenY= 720711269 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523508 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222943027. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 8.88D-15 1.00D-09 XBig12= 1.49D+02 3.83D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 8.88D-15 1.00D-09 XBig12= 6.86D+01 2.17D+00. 114 vectors produced by pass 2 Test12= 8.88D-15 1.00D-09 XBig12= 5.68D-02 1.79D-02. 114 vectors produced by pass 3 Test12= 8.88D-15 1.00D-09 XBig12= 1.35D-05 2.28D-04. 52 vectors produced by pass 4 Test12= 8.88D-15 1.00D-09 XBig12= 1.06D-09 2.08D-06. 3 vectors produced by pass 5 Test12= 8.88D-15 1.00D-09 XBig12= 5.81D-14 2.18D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 511 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 176.635 -5.841 127.886 -1.289 2.815 124.986 241.200 -6.514 222.650 3.296 28.360 234.692 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2679.500S 2018-02-14T08:45:07.000+01:00 -18.80306 -18.80274 -18.75737 -18.75584 -10.02327 -10.02303 -9.95699 -9.95587 -9.93560 -9.93557 -9.89465 -9.89459 -9.88119 -9.88055 -9.87857 -9.87853 -1.00411 -1.00331 -0.92584 -0.92473 -0.76506 -0.70968 -0.69638 -0.68560 -0.62530 -0.60809 -0.59910 -0.59455 -0.55725 -0.54250 -0.49318 -0.48145 -0.45131 -0.43059 -0.42398 -0.41547 -0.40763 -0.40120 -0.39828 -0.39417 -0.38903 -0.36932 -0.35765 -0.35470 -0.34922 -0.34633 -0.34367 -0.33344 -0.33174 -0.33055 -0.32474 -0.32214 -0.31454 -0.31212 -0.30775 -0.29327 -0.28556 -0.27897 -0.27502 -0.25524 -0.25194 -0.22765 -0.21697 -0.05603 -0.03358 0.04569 0.05248 0.07533 0.08610 0.09337 0.09590 0.10614 0.11348 0.11674 0.12063 0.12702 0.13384 0.14139 0.14529 0.14738 0.15202 0.15250 0.15762 0.16433 0.16610 0.17478 0.17749 0.18222 0.18766 0.18995 0.19434 0.19803 0.20227 0.20867 0.21500 0.22534 0.22936 0.23237 0.24141 0.24830 0.25473 0.25997 0.26628 0.27040 0.27144 0.27488 0.28321 0.29593 0.30561 0.30760 0.31720 0.31939 0.33128 0.34592 0.36098 0.36484 0.36956 0.37184 0.39126 0.39603 0.40888 0.41678 0.43004 0.43289 0.43855 0.45417 0.46273 0.47556 0.50860 0.51638 0.53832 0.54073 0.55659 0.56590 0.57630 0.59077 0.61232 0.66075 0.66549 0.73495 0.75775 0.77710 0.79595 0.81795 0.82715 0.83674 0.84293 0.86505 0.86944 0.87408 0.88763 0.90231 0.93090 0.93374 0.94379 0.97094 0.99476 1.00908 1.02761 1.04176 1.06218 1.07350 1.08172 1.08545 1.09290 1.10295 1.11024 1.11948 1.12961 1.13802 1.14670 1.17629 1.17730 1.19230 1.20458 1.22700 1.26255 1.28403 1.31509 1.33934 1.37179 1.39758 1.42667 1.45550 1.72477 1.74408 1.79298 1.80236 22.38925 22.48844 22.49428 22.51526 22.58550 22.61309 22.61574 22.63277 22.66978 22.67746 22.69622 22.71459 41.52656 41.53201 41.58238 41.58700 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.282904 -0.262990 -0.233750 -0.253684 0.167670 0.186395 -0.737517 -0.756219 -0.760702 -0.737391 0.210350 0.204808 -0.263526 -0.261999 -0.664362 -0.664551 0.230173 0.224101 0.235907 0.252043 0.261184 0.207695 0.255709 0.255957 0.210487 0.218542 0.224631 0.237996 0.219805 0.234009 0.220838 0.234627 0.217287 0.251284 0.226996 0.217998 0.245640 0.227461 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O O C C C C C C C C C C C C -0.282904 -0.262990 -0.233750 -0.253684 0.167670 0.186395 -0.047336 -0.035297 -0.038549 -0.056222 0.210350 0.204808 0.190289 0.193467 0.031205 0.026548 0.00000 -8.68651034e-02 2.30666414e-01 -2.23398636e-01 1.76634934e+02 -5.84119242e+00 1.27886226e+02 -1.28900056e+00 2.81536085e+00 1.24985932e+02 -18.0976 -5.3438 0.0007 0.0008 0.0010 7.5414 23.0966 42.9859 48.0294 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.9893 42.9322 47.9620 58.5895 82.6876 93.4352 101.2465 150.3125 180.2034 195.0029 197.9626 219.8982 226.4507 239.1234 245.9544 256.1383 265.1433 286.8119 300.7710 320.5516 326.9962 343.4057 348.1055 360.7493 400.1199 403.8567 439.5457 470.9947 509.5292 547.6240 590.1232 707.0518 720.9456 728.3280 756.8854 780.8568 815.0717 818.5721 836.3001 852.8349 905.7839 942.2358 944.8449 963.7471 1005.5090 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1.6883 1.7267 2.2372 2.2653 2.9928 4.5371 3.4086 1.1172 1.1166 1.2706 1.2618 1.1833 1.2252 1.1902 1.2311 1.1993 1.1903 1.0996 1.0971 1.0542 1.0437 1.0447 1.0509 1.0503 1.0485 1.0523 1.0522 1.0518 1.0509 1.0490 1.0618 8.6603 9.0279 1.0359 1.0369 1.0363 1.0374 1.0371 1.0364 1.0593 1.0593 1.0984 1.0974 1.0981 1.0976 1.0970 1.1033 1.1033 1.0994 1.1002 1.0989 1.1056 1.1050 1.1010 1.1001 0.0008 0.0038 0.0050 0.0063 0.0166 0.0200 0.0296 0.0517 0.0496 0.0439 0.0416 0.0327 0.0334 0.0477 0.0560 0.0584 0.0499 0.1044 0.0941 0.1660 0.1478 0.2308 0.1565 0.3135 0.3121 0.2640 0.3518 0.5096 0.5647 0.7120 0.8009 1.1073 1.5398 1.6976 0.7884 0.7076 0.6243 0.6466 1.2605 1.1307 1.2224 0.7920 0.9016 0.9258 0.7965 1.3748 1.5217 0.8548 2.0574 1.7897 1.6027 2.3162 2.4428 1.3232 1.3569 1.7706 1.8678 2.5665 3.9369 3.1476 1.0757 1.0775 1.3706 1.3628 1.3275 1.3875 1.3501 1.4013 1.3847 1.3932 1.3679 1.3696 1.3240 1.3147 1.3183 1.3284 1.3299 1.3317 1.3613 1.3665 1.3667 1.3678 1.3662 1.4152 13.1911 13.9174 5.4640 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